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Li4CaS8

Alexandria ALEX

Alex-ID: agm097440322 · Space group: P1 (#1)

Basic Information

Formula
Li4CaS8
Alex-ID
agm097440322
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
277.91
ų
Cell a
4.8160
Å
Cell b
8.2644
Å
Cell c
8.7307
Å
α angle
126.01
°
β angle
96.41
°
γ angle
90.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CaS8
Li
4.00 · 30.8%
Ca
1.00 · 7.7%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
-1.2313
eV/atom
Corrected total energy
-58.6835
eV
Raw total energy
-53.3758
eV

Electronic Structure

Indirect band gap
1.6924
eV
Direct band gap
1.7093
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1315_spg6

Decomposition

Li2S CaS LiS13

Computed at

2025-06-22 01:07:48

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097440322).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097440322
data_agm097440322
_cell_length_a     4.81603
_cell_length_b     8.26439
_cell_length_c     8.73069
_cell_angle_alpha  126.00643
_cell_angle_beta   96.40548
_cell_angle_gamma  90.92069
_cell_volume       277.90681
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.99023 0.71365 0.66388 1.00000
  Li2 Li 0.82320 0.87612 0.35445 1.00000
  Li3 Li 0.84762 0.44088 0.91833 1.00000
  Li4 Li 0.38952 0.50004 0.70597 1.00000
  Ca1 Ca 0.43920 0.14010 0.21292 1.00000
  S1 S 0.97708 0.33522 0.43501 1.00000
  S2 S 0.45911 0.25907 0.97193 1.00000
  S3 S 0.35110 0.74983 0.38573 1.00000
  S4 S 0.68641 0.76256 0.02739 1.00000
  S5 S 0.19375 0.44407 0.15721 1.00000
  S6 S 0.74685 0.23057 0.56186 1.00000
  S7 S 0.10641 0.77009 0.97136 1.00000
  S8 S 0.48952 0.77780 0.63396 1.00000
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